[
  {
    "molid": "mol17904",
    "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -3.888484001159668,
        "relative_population": 0.0702480968617171
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -6.423281669616699,
        "relative_population": 0.8861009519503702
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=c1[nH]ccc([NH2+][C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": 0.97243732213974,
        "relative_population": 0.25337103221908996
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -0.10825632512569427,
        "relative_population": 0.7466142047354737
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]